8-methyl-2-((pyridin-4-ylthio)methyl)quinazolin-4(3H)-one

ID: ALA5177845

PubChem CID: 155818515

Max Phase: Preclinical

Molecular Formula: C15H13N3OS

Molecular Weight: 283.36

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(=O)[nH]c(CSc3ccncc3)nc12

Standard InChI:  InChI=1S/C15H13N3OS/c1-10-3-2-4-12-14(10)17-13(18-15(12)19)9-20-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H,17,18,19)

Standard InChI Key:  SLMCMRWSQKTOEX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8559    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -2.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
  5 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5177845

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 283.36

Molecular Weight (Monoisotopic): 283.0779

AlogP: 2.92

#Rotatable Bonds: 3

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.74

CX Basic pKa: 5.40

CX LogP: 2.06

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.64

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature